PC-Compounds ::= { { id { id cid 2765972 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 7, 14, 12, 9, 12, 13, 8, 12, 23, 8, 11, 22, 9, 10, 15, 24, 25, 26, 27, 28, 16, 29, 30, 17, 18, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 21, 39, 21, 40, 41 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 22, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 53554, 10, -4 }, { 54487, 10, -4 }, { 39706, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 47796, 10, -4 }, { 49875, 10, -4 }, { 2134, 10, -3 }, { 49487, 10, -4 }, { 64432, 10, -4 }, { 3, 10, 0 }, { 59385, 10, -4 }, { 7031, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 24631, 10, -4 }, { 35098, 10, -4 }, { 43679, 10, -4 }, { 49012, 10, -4 }, { 2444, 10, -3 }, { 1597, 10, -3 }, { 1824, 10, -3 }, { 62723, 10, -4 }, { 70005, 10, -4 }, { 5747, 10, -3 }, { 65282, 10, -4 }, { 61301, 10, -4 }, { 75326, 10, -4 }, { 73954, 10, -4 }, { 65294, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 3, 10, 0 } }, y { { -308, 10, -3 }, { -308, 10, -3 }, { -308, 10, -3 }, { 3308, 10, -3 }, { 15284, 10, -4 }, { 21865, 10, -4 }, { 692, 10, -3 }, { 1192, 10, -3 }, { 7853, 10, -4 }, { -1929, 10, -4 }, { 1192, 10, -3 }, { 23944, 10, -4 }, { 14239, 10, -4 }, { -1308, 10, -3 }, { -5019, 10, -4 }, { 22329, 10, -4 }, { -1808, 10, -3 }, { -1808, 10, -3 }, { -2808, 10, -3 }, { -2808, 10, -3 }, { -3308, 10, -3 }, { 382, 10, -3 }, { 26014, 10, -4 }, { -2145, 10, -4 }, { -8068, 10, -4 }, { 1729, 10, -3 }, { 1502, 10, -3 }, { 6551, 10, -4 }, { 8279, 10, -4 }, { 11521, 10, -4 }, { -10916, 10, -4 }, { -6935, 10, -4 }, { 878, 10, -4 }, { 18685, 10, -4 }, { 27345, 10, -4 }, { 25973, 10, -4 }, { -1498, 10, -3 }, { -1498, 10, -3 }, { -3118, 10, -3 }, { -3118, 10, -3 }, { -3928, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 14, 14, 17, 18, 19, 20 }, aid2 { 9, 12, 8, 12, 11, 9, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 528, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07330004000000000000000000000000001000000003000 00000000000000010000001E04100000000808C55004B30183C0000A8800244250704200002008 10088818080088882022A01110842000289602A888070000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazo l-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4-diethyl-5-[1-(phenylsulfonyl)ethyl]-1H-imidazol-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(1-besylethyl)-1,5-diethyl-4-imidazolin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H20N2O3S/c1-4-13-14(16-15(18)17(13)5-2)11(3)21 (19,20)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PXPVNCWPZANXFM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.11946368" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H20N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 749, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.11946368" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }